GENERAL INFO

Title: 000134489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 2 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.82881936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6119 -0.6192 4.5346 4.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6158 -121.8631 -137.9312 -2.3247 1.3778 -1.0820

JOB |

Energies

Energy Value Units
SCF Done: -1298.82880880 Eh
Zero-point correction 0.377541 Eh
Thermal correction to Energy 0.403885 Eh
Thermal correction to Enthalpy 0.404829 Eh
Thermal correction to Gibbs Free Energy 0.316072 Eh
Sum of electronic and zero-point Energies -1298.451268 Eh
Sum of electronic and thermal Energies -1298.424924 Eh
Sum of electronic and thermal Enthalpies -1298.423980 Eh
Sum of electronic and thermal Free Energies -1298.512737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6051 -0.5966 -4.5399 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1747 -121.7147 -137.7342 2.1896 0.7719 1.5540

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